data_30749 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30749 _Entry.Title ; Solution structure of the seed peptide C2 (VBP-1) from pumpkin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-04-29 _Entry.Accession_date 2020-04-29 _Entry.Last_release_date 2020-05-26 _Entry.Original_release_date 2020-05-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 C. Payne C. P. . . 30749 2 K. Rosengren K. J. . . 30749 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PLANT PROTEIN' . 30749 'vicilin-buried peptide' . 30749 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30749 spectral_peak_list 1 30749 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 87 30749 '15N chemical shifts' 43 30749 '1H chemical shifts' 311 30749 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-10-19 . original BMRB . 30749 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6WQL 'BMRB Entry Tracking System' 30749 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30749 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32997497 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Defining the Familial Fold of the Vicilin-Buried Peptide Family ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Nat. Prod.' _Citation.Journal_name_full 'Journal of natural products' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-6025 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Colton Payne C. D. . . 30749 1 2 Grishma Vadlamani G. . . . 30749 1 3 Mark Fisher M. F. . . 30749 1 4 Jingjing Zhang J. . . . 30749 1 5 Richard Clark R. J. . . 30749 1 6 Joshua Mylne J. S. . . 30749 1 7 'K Johan' Rosengren K. J. . . 30749 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30749 _Assembly.ID 1 _Assembly.Name 'Seed peptide C2 (VBP-1)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30749 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . . . 30749 1 2 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 30749 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30749 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XRGSPRAEYEVCRLRCQVAE RGVEQQRKCEQVCEERLRER EQGRGEDVD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 49 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5844.458 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PCA . 30749 1 2 . ARG . 30749 1 3 . GLY . 30749 1 4 . SER . 30749 1 5 . PRO . 30749 1 6 . ARG . 30749 1 7 . ALA . 30749 1 8 . GLU . 30749 1 9 . TYR . 30749 1 10 . GLU . 30749 1 11 . VAL . 30749 1 12 . CYS . 30749 1 13 . ARG . 30749 1 14 . LEU . 30749 1 15 . ARG . 30749 1 16 . CYS . 30749 1 17 . GLN . 30749 1 18 . VAL . 30749 1 19 . ALA . 30749 1 20 . GLU . 30749 1 21 . ARG . 30749 1 22 . GLY . 30749 1 23 . VAL . 30749 1 24 . GLU . 30749 1 25 . GLN . 30749 1 26 . GLN . 30749 1 27 . ARG . 30749 1 28 . LYS . 30749 1 29 . CYS . 30749 1 30 . GLU . 30749 1 31 . GLN . 30749 1 32 . VAL . 30749 1 33 . CYS . 30749 1 34 . GLU . 30749 1 35 . GLU . 30749 1 36 . ARG . 30749 1 37 . LEU . 30749 1 38 . ARG . 30749 1 39 . GLU . 30749 1 40 . ARG . 30749 1 41 . GLU . 30749 1 42 . GLN . 30749 1 43 . GLY . 30749 1 44 . ARG . 30749 1 45 . GLY . 30749 1 46 . GLU . 30749 1 47 . ASP . 30749 1 48 . VAL . 30749 1 49 . ASP . 30749 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PCA 1 1 30749 1 . ARG 2 2 30749 1 . GLY 3 3 30749 1 . SER 4 4 30749 1 . PRO 5 5 30749 1 . ARG 6 6 30749 1 . ALA 7 7 30749 1 . GLU 8 8 30749 1 . TYR 9 9 30749 1 . GLU 10 10 30749 1 . VAL 11 11 30749 1 . CYS 12 12 30749 1 . ARG 13 13 30749 1 . LEU 14 14 30749 1 . ARG 15 15 30749 1 . CYS 16 16 30749 1 . GLN 17 17 30749 1 . VAL 18 18 30749 1 . ALA 19 19 30749 1 . GLU 20 20 30749 1 . ARG 21 21 30749 1 . GLY 22 22 30749 1 . VAL 23 23 30749 1 . GLU 24 24 30749 1 . GLN 25 25 30749 1 . GLN 26 26 30749 1 . ARG 27 27 30749 1 . LYS 28 28 30749 1 . CYS 29 29 30749 1 . GLU 30 30 30749 1 . GLN 31 31 30749 1 . VAL 32 32 30749 1 . CYS 33 33 30749 1 . GLU 34 34 30749 1 . GLU 35 35 30749 1 . ARG 36 36 30749 1 . LEU 37 37 30749 1 . ARG 38 38 30749 1 . GLU 39 39 30749 1 . ARG 40 40 30749 1 . GLU 41 41 30749 1 . GLN 42 42 30749 1 . GLY 43 43 30749 1 . ARG 44 44 30749 1 . GLY 45 45 30749 1 . GLU 46 46 30749 1 . ASP 47 47 30749 1 . VAL 48 48 30749 1 . ASP 49 49 30749 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30749 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 3661 organism . 'Cucurbita maxima' Pumpkin . . Eukaryota Viridiplantae Cucurbita maxima . . . . . . . . . . . . . 30749 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 30749 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30749 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 30749 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2019-11-14 _Chem_comp.Modified_date 2019-11-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PCC _Chem_comp.One_letter_code Q _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLN _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 30749 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30749 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 30749 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 30749 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 30749 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 30749 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 30749 PCA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30749 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 30749 PCA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 30749 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 30749 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 30749 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 30749 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 30749 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 30749 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 30749 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 30749 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 30749 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 30749 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 30749 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 30749 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 30749 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 30749 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 30749 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 30749 PCA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 30749 PCA 2 . SING N CD no N 2 . 30749 PCA 3 . SING N H no N 3 . 30749 PCA 4 . SING CA CB no N 4 . 30749 PCA 5 . SING CA C no N 5 . 30749 PCA 6 . SING CA HA no N 6 . 30749 PCA 7 . SING CB CG no N 7 . 30749 PCA 8 . SING CB HB2 no N 8 . 30749 PCA 9 . SING CB HB3 no N 9 . 30749 PCA 10 . SING CG CD no N 10 . 30749 PCA 11 . SING CG HG2 no N 11 . 30749 PCA 12 . SING CG HG3 no N 12 . 30749 PCA 13 . DOUB CD OE no N 13 . 30749 PCA 14 . DOUB C O no N 14 . 30749 PCA 15 . SING C OXT no N 15 . 30749 PCA 16 . SING OXT HXT no N 16 . 30749 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30749 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mg/mL C2, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 C2 'natural abundance' . . 1 $entity_1 . . 2 . . mg/mL . . . . 30749 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30749 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30749 1 pH 3.5 . pH 30749 1 pressure 1 . atm 30749 1 temperature 298 . K 30749 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30749 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30749 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30749 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30749 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30749 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30749 2 . 'peak picking' 30749 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30749 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version 3.97 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30749 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30749 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30749 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30749 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30749 4 . 'structure calculation' 30749 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30749 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Equipped with a cryoprobe.' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30749 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 700 . . . 30749 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30749 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30749 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30749 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30749 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30749 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30749 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.769 internal indirect 0.25144953 . . . . . 30749 1 H 1 water protons . . . . ppm 4.769 internal direct 1.0 . . . . . 30749 1 N 15 water protons . . . . ppm 4.769 internal indirect 0.10132912 . . . . . 30749 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30749 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30749 1 2 '2D 1H-1H NOESY' . . . 30749 1 3 '2D 1H-13C HSQC' . . . 30749 1 4 '2D 1H-15N HSQC' . . . 30749 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 PCA N N 15 125.325 0.000 . . . . . . A 1 PCA N . 30749 1 2 . 1 . 1 1 1 PCA CA C 13 59.368 0.000 . . . . . . A 1 PCA CA . 30749 1 3 . 1 . 1 1 1 PCA CG C 13 27.746 0.000 . . . . . . A 1 PCA CG . 30749 1 4 . 1 . 1 1 1 PCA HA H 1 4.348 0.000 . . . . . . A 1 PCA HA . 30749 1 5 . 1 . 1 1 1 PCA HB2 H 1 2.021 0.000 . . . . . . A 1 PCA HB2 . 30749 1 6 . 1 . 1 1 1 PCA HB3 H 1 2.021 0.000 . . . . . . A 1 PCA HB3 . 30749 1 7 . 1 . 1 1 1 PCA HG2 H 1 2.511 0.000 . . . . . . A 1 PCA HG2 . 30749 1 8 . 1 . 1 1 1 PCA HG3 H 1 2.511 0.000 . . . . . . A 1 PCA HG3 . 30749 1 9 . 1 . 1 2 2 ARG H H 1 8.519 0.000 . . . . . . A 2 ARG H . 30749 1 10 . 1 . 1 2 2 ARG HA H 1 4.267 0.000 . . . . . . A 2 ARG HA . 30749 1 11 . 1 . 1 2 2 ARG HB2 H 1 1.818 0.000 . . . . . . A 2 ARG HB2 . 30749 1 12 . 1 . 1 2 2 ARG HB3 H 1 1.747 0.000 . . . . . . A 2 ARG HB3 . 30749 1 13 . 1 . 1 2 2 ARG HG2 H 1 1.616 0.000 . . . . . . A 2 ARG HG2 . 30749 1 14 . 1 . 1 2 2 ARG HG3 H 1 1.616 0.000 . . . . . . A 2 ARG HG3 . 30749 1 15 . 1 . 1 2 2 ARG HD2 H 1 3.165 0.001 . . . . . . A 2 ARG HD2 . 30749 1 16 . 1 . 1 2 2 ARG HD3 H 1 3.165 0.001 . . . . . . A 2 ARG HD3 . 30749 1 17 . 1 . 1 2 2 ARG HE H 1 7.236 0.000 . . . . . . A 2 ARG HE . 30749 1 18 . 1 . 1 2 2 ARG CA C 13 57.963 0.000 . . . . . . A 2 ARG CA . 30749 1 19 . 1 . 1 2 2 ARG N N 15 121.489 0.000 . . . . . . A 2 ARG N . 30749 1 20 . 1 . 1 3 3 GLY H H 1 8.636 0.000 . . . . . . A 3 GLY H . 30749 1 21 . 1 . 1 3 3 GLY HA2 H 1 3.959 0.000 . . . . . . A 3 GLY HA2 . 30749 1 22 . 1 . 1 3 3 GLY HA3 H 1 3.959 0.000 . . . . . . A 3 GLY HA3 . 30749 1 23 . 1 . 1 3 3 GLY CA C 13 44.781 0.000 . . . . . . A 3 GLY CA . 30749 1 24 . 1 . 1 3 3 GLY N N 15 110.738 0.000 . . . . . . A 3 GLY N . 30749 1 25 . 1 . 1 4 4 SER H H 1 8.238 0.000 . . . . . . A 4 SER H . 30749 1 26 . 1 . 1 4 4 SER HA H 1 4.765 0.000 . . . . . . A 4 SER HA . 30749 1 27 . 1 . 1 4 4 SER HB2 H 1 4.138 0.000 . . . . . . A 4 SER HB2 . 30749 1 28 . 1 . 1 4 4 SER HB3 H 1 3.928 0.000 . . . . . . A 4 SER HB3 . 30749 1 29 . 1 . 1 4 4 SER CB C 13 63.013 0.000 . . . . . . A 4 SER CB . 30749 1 30 . 1 . 1 4 4 SER N N 15 116.598 0.000 . . . . . . A 4 SER N . 30749 1 31 . 1 . 1 5 5 PRO HA H 1 4.245 0.000 . . . . . . A 5 PRO HA . 30749 1 32 . 1 . 1 5 5 PRO HB2 H 1 2.190 0.000 . . . . . . A 5 PRO HB2 . 30749 1 33 . 1 . 1 5 5 PRO HB3 H 1 1.837 0.000 . . . . . . A 5 PRO HB3 . 30749 1 34 . 1 . 1 5 5 PRO HG2 H 1 2.128 0.000 . . . . . . A 5 PRO HG2 . 30749 1 35 . 1 . 1 5 5 PRO HG3 H 1 1.933 0.000 . . . . . . A 5 PRO HG3 . 30749 1 36 . 1 . 1 5 5 PRO CA C 13 65.502 0.000 . . . . . . A 5 PRO CA . 30749 1 37 . 1 . 1 6 6 ARG H H 1 8.454 0.000 . . . . . . A 6 ARG H . 30749 1 38 . 1 . 1 6 6 ARG HA H 1 4.042 0.000 . . . . . . A 6 ARG HA . 30749 1 39 . 1 . 1 6 6 ARG HB2 H 1 1.832 0.000 . . . . . . A 6 ARG HB2 . 30749 1 40 . 1 . 1 6 6 ARG HB3 H 1 1.710 0.000 . . . . . . A 6 ARG HB3 . 30749 1 41 . 1 . 1 6 6 ARG HG2 H 1 1.628 0.000 . . . . . . A 6 ARG HG2 . 30749 1 42 . 1 . 1 6 6 ARG HG3 H 1 1.628 0.000 . . . . . . A 6 ARG HG3 . 30749 1 43 . 1 . 1 6 6 ARG HD2 H 1 3.164 0.000 . . . . . . A 6 ARG HD2 . 30749 1 44 . 1 . 1 6 6 ARG HD3 H 1 3.164 0.000 . . . . . . A 6 ARG HD3 . 30749 1 45 . 1 . 1 6 6 ARG HE H 1 7.348 0.000 . . . . . . A 6 ARG HE . 30749 1 46 . 1 . 1 7 7 ALA H H 1 7.831 0.000 . . . . . . A 7 ALA H . 30749 1 47 . 1 . 1 7 7 ALA HA H 1 4.155 0.000 . . . . . . A 7 ALA HA . 30749 1 48 . 1 . 1 7 7 ALA HB1 H 1 1.485 0.000 . . . . . . A 7 ALA HB1 . 30749 1 49 . 1 . 1 7 7 ALA HB2 H 1 1.485 0.000 . . . . . . A 7 ALA HB2 . 30749 1 50 . 1 . 1 7 7 ALA HB3 H 1 1.485 0.000 . . . . . . A 7 ALA HB3 . 30749 1 51 . 1 . 1 7 7 ALA CA C 13 55.052 0.000 . . . . . . A 7 ALA CA . 30749 1 52 . 1 . 1 7 7 ALA CB C 13 18.117 0.000 . . . . . . A 7 ALA CB . 30749 1 53 . 1 . 1 7 7 ALA N N 15 123.706 0.000 . . . . . . A 7 ALA N . 30749 1 54 . 1 . 1 8 8 GLU H H 1 8.232 0.000 . . . . . . A 8 GLU H . 30749 1 55 . 1 . 1 8 8 GLU HA H 1 3.997 0.000 . . . . . . A 8 GLU HA . 30749 1 56 . 1 . 1 8 8 GLU HB2 H 1 2.064 0.000 . . . . . . A 8 GLU HB2 . 30749 1 57 . 1 . 1 8 8 GLU HB3 H 1 2.064 0.000 . . . . . . A 8 GLU HB3 . 30749 1 58 . 1 . 1 8 8 GLU HG2 H 1 2.397 0.000 . . . . . . A 8 GLU HG2 . 30749 1 59 . 1 . 1 8 8 GLU HG3 H 1 2.276 0.000 . . . . . . A 8 GLU HG3 . 30749 1 60 . 1 . 1 8 8 GLU CA C 13 58.646 0.000 . . . . . . A 8 GLU CA . 30749 1 61 . 1 . 1 8 8 GLU CG C 13 35.071 0.000 . . . . . . A 8 GLU CG . 30749 1 62 . 1 . 1 8 8 GLU N N 15 117.777 0.000 . . . . . . A 8 GLU N . 30749 1 63 . 1 . 1 9 9 TYR H H 1 8.127 0.000 . . . . . . A 9 TYR H . 30749 1 64 . 1 . 1 9 9 TYR HA H 1 4.630 0.000 . . . . . . A 9 TYR HA . 30749 1 65 . 1 . 1 9 9 TYR HB2 H 1 3.254 0.000 . . . . . . A 9 TYR HB2 . 30749 1 66 . 1 . 1 9 9 TYR HB3 H 1 3.157 0.000 . . . . . . A 9 TYR HB3 . 30749 1 67 . 1 . 1 9 9 TYR HD1 H 1 6.984 0.005 . . . . . . A 9 TYR HD1 . 30749 1 68 . 1 . 1 9 9 TYR HD2 H 1 6.984 0.005 . . . . . . A 9 TYR HD2 . 30749 1 69 . 1 . 1 9 9 TYR HE1 H 1 6.613 0.000 . . . . . . A 9 TYR HE1 . 30749 1 70 . 1 . 1 9 9 TYR HE2 H 1 6.613 0.000 . . . . . . A 9 TYR HE2 . 30749 1 71 . 1 . 1 9 9 TYR CA C 13 60.360 0.000 . . . . . . A 9 TYR CA . 30749 1 72 . 1 . 1 9 9 TYR CB C 13 38.509 0.000 . . . . . . A 9 TYR CB . 30749 1 73 . 1 . 1 9 9 TYR N N 15 122.000 0.000 . . . . . . A 9 TYR N . 30749 1 74 . 1 . 1 10 10 GLU H H 1 8.048 0.000 . . . . . . A 10 GLU H . 30749 1 75 . 1 . 1 10 10 GLU HA H 1 3.839 0.000 . . . . . . A 10 GLU HA . 30749 1 76 . 1 . 1 10 10 GLU HB2 H 1 2.135 0.000 . . . . . . A 10 GLU HB2 . 30749 1 77 . 1 . 1 10 10 GLU HB3 H 1 2.135 0.000 . . . . . . A 10 GLU HB3 . 30749 1 78 . 1 . 1 10 10 GLU HG2 H 1 2.576 0.000 . . . . . . A 10 GLU HG2 . 30749 1 79 . 1 . 1 10 10 GLU HG3 H 1 2.576 0.000 . . . . . . A 10 GLU HG3 . 30749 1 80 . 1 . 1 10 10 GLU CA C 13 58.666 0.000 . . . . . . A 10 GLU CA . 30749 1 81 . 1 . 1 10 10 GLU CG C 13 33.502 0.000 . . . . . . A 10 GLU CG . 30749 1 82 . 1 . 1 10 10 GLU N N 15 118.825 0.000 . . . . . . A 10 GLU N . 30749 1 83 . 1 . 1 11 11 VAL H H 1 7.619 0.000 . . . . . . A 11 VAL H . 30749 1 84 . 1 . 1 11 11 VAL HA H 1 3.612 0.000 . . . . . . A 11 VAL HA . 30749 1 85 . 1 . 1 11 11 VAL HB H 1 2.066 0.000 . . . . . . A 11 VAL HB . 30749 1 86 . 1 . 1 11 11 VAL HG21 H 1 0.913 0.000 . . . . . . A 11 VAL HG21 . 30749 1 87 . 1 . 1 11 11 VAL HG22 H 1 0.913 0.000 . . . . . . A 11 VAL HG22 . 30749 1 88 . 1 . 1 11 11 VAL HG23 H 1 0.913 0.000 . . . . . . A 11 VAL HG23 . 30749 1 89 . 1 . 1 11 11 VAL CA C 13 66.359 0.000 . . . . . . A 11 VAL CA . 30749 1 90 . 1 . 1 11 11 VAL CG1 C 13 22.391 0.000 . . . . . . A 11 VAL CG1 . 30749 1 91 . 1 . 1 11 11 VAL CG2 C 13 20.933 0.000 . . . . . . A 11 VAL CG2 . 30749 1 92 . 1 . 1 11 11 VAL N N 15 119.114 0.000 . . . . . . A 11 VAL N . 30749 1 93 . 1 . 1 12 12 CYS H H 1 8.003 0.000 . . . . . . A 12 CYS H . 30749 1 94 . 1 . 1 12 12 CYS HA H 1 4.093 0.000 . . . . . . A 12 CYS HA . 30749 1 95 . 1 . 1 12 12 CYS HB2 H 1 3.419 0.000 . . . . . . A 12 CYS HB2 . 30749 1 96 . 1 . 1 12 12 CYS HB3 H 1 3.065 0.000 . . . . . . A 12 CYS HB3 . 30749 1 97 . 1 . 1 12 12 CYS CA C 13 59.957 0.000 . . . . . . A 12 CYS CA . 30749 1 98 . 1 . 1 12 12 CYS CB C 13 36.712 0.000 . . . . . . A 12 CYS CB . 30749 1 99 . 1 . 1 12 12 CYS N N 15 120.645 0.000 . . . . . . A 12 CYS N . 30749 1 100 . 1 . 1 13 13 ARG H H 1 8.502 0.000 . . . . . . A 13 ARG H . 30749 1 101 . 1 . 1 13 13 ARG HA H 1 3.563 0.000 . . . . . . A 13 ARG HA . 30749 1 102 . 1 . 1 13 13 ARG HB2 H 1 1.564 0.000 . . . . . . A 13 ARG HB2 . 30749 1 103 . 1 . 1 13 13 ARG HB3 H 1 1.406 0.001 . . . . . . A 13 ARG HB3 . 30749 1 104 . 1 . 1 13 13 ARG HG2 H 1 1.340 0.000 . . . . . . A 13 ARG HG2 . 30749 1 105 . 1 . 1 13 13 ARG HG3 H 1 1.224 0.000 . . . . . . A 13 ARG HG3 . 30749 1 106 . 1 . 1 13 13 ARG HD2 H 1 2.985 0.000 . . . . . . A 13 ARG HD2 . 30749 1 107 . 1 . 1 13 13 ARG HD3 H 1 2.784 0.002 . . . . . . A 13 ARG HD3 . 30749 1 108 . 1 . 1 13 13 ARG HE H 1 7.190 0.000 . . . . . . A 13 ARG HE . 30749 1 109 . 1 . 1 13 13 ARG CA C 13 59.946 0.000 . . . . . . A 13 ARG CA . 30749 1 110 . 1 . 1 13 13 ARG CB C 13 29.690 0.000 . . . . . . A 13 ARG CB . 30749 1 111 . 1 . 1 13 13 ARG CG C 13 27.367 0.000 . . . . . . A 13 ARG CG . 30749 1 112 . 1 . 1 13 13 ARG N N 15 119.906 0.000 . . . . . . A 13 ARG N . 30749 1 113 . 1 . 1 14 14 LEU H H 1 7.812 0.000 . . . . . . A 14 LEU H . 30749 1 114 . 1 . 1 14 14 LEU HA H 1 4.038 0.000 . . . . . . A 14 LEU HA . 30749 1 115 . 1 . 1 14 14 LEU HB2 H 1 1.729 0.000 . . . . . . A 14 LEU HB2 . 30749 1 116 . 1 . 1 14 14 LEU HB3 H 1 1.640 0.000 . . . . . . A 14 LEU HB3 . 30749 1 117 . 1 . 1 14 14 LEU HD11 H 1 0.860 0.000 . . . . . . A 14 LEU HD11 . 30749 1 118 . 1 . 1 14 14 LEU HD12 H 1 0.860 0.000 . . . . . . A 14 LEU HD12 . 30749 1 119 . 1 . 1 14 14 LEU HD13 H 1 0.860 0.000 . . . . . . A 14 LEU HD13 . 30749 1 120 . 1 . 1 14 14 LEU HD21 H 1 0.831 0.000 . . . . . . A 14 LEU HD21 . 30749 1 121 . 1 . 1 14 14 LEU HD22 H 1 0.831 0.000 . . . . . . A 14 LEU HD22 . 30749 1 122 . 1 . 1 14 14 LEU HD23 H 1 0.831 0.000 . . . . . . A 14 LEU HD23 . 30749 1 123 . 1 . 1 14 14 LEU CA C 13 57.894 0.000 . . . . . . A 14 LEU CA . 30749 1 124 . 1 . 1 14 14 LEU CD2 C 13 23.618 0.000 . . . . . . A 14 LEU CD2 . 30749 1 125 . 1 . 1 14 14 LEU N N 15 120.504 0.000 . . . . . . A 14 LEU N . 30749 1 126 . 1 . 1 15 15 ARG H H 1 8.041 0.000 . . . . . . A 15 ARG H . 30749 1 127 . 1 . 1 15 15 ARG HA H 1 4.038 0.000 . . . . . . A 15 ARG HA . 30749 1 128 . 1 . 1 15 15 ARG HB2 H 1 1.935 0.000 . . . . . . A 15 ARG HB2 . 30749 1 129 . 1 . 1 15 15 ARG HB3 H 1 1.935 0.000 . . . . . . A 15 ARG HB3 . 30749 1 130 . 1 . 1 15 15 ARG HG2 H 1 1.760 0.000 . . . . . . A 15 ARG HG2 . 30749 1 131 . 1 . 1 15 15 ARG HG3 H 1 1.633 0.000 . . . . . . A 15 ARG HG3 . 30749 1 132 . 1 . 1 15 15 ARG HD2 H 1 3.116 0.000 . . . . . . A 15 ARG HD2 . 30749 1 133 . 1 . 1 15 15 ARG HD3 H 1 3.116 0.000 . . . . . . A 15 ARG HD3 . 30749 1 134 . 1 . 1 15 15 ARG HE H 1 7.161 0.002 . . . . . . A 15 ARG HE . 30749 1 135 . 1 . 1 15 15 ARG CA C 13 57.871 0.000 . . . . . . A 15 ARG CA . 30749 1 136 . 1 . 1 15 15 ARG N N 15 119.003 0.000 . . . . . . A 15 ARG N . 30749 1 137 . 1 . 1 16 16 CYS H H 1 7.921 0.000 . . . . . . A 16 CYS H . 30749 1 138 . 1 . 1 16 16 CYS HA H 1 4.445 0.000 . . . . . . A 16 CYS HA . 30749 1 139 . 1 . 1 16 16 CYS HB2 H 1 3.312 0.000 . . . . . . A 16 CYS HB2 . 30749 1 140 . 1 . 1 16 16 CYS HB3 H 1 2.972 0.000 . . . . . . A 16 CYS HB3 . 30749 1 141 . 1 . 1 16 16 CYS CA C 13 56.590 0.000 . . . . . . A 16 CYS CA . 30749 1 142 . 1 . 1 16 16 CYS CB C 13 37.166 0.000 . . . . . . A 16 CYS CB . 30749 1 143 . 1 . 1 16 16 CYS N N 15 116.228 0.000 . . . . . . A 16 CYS N . 30749 1 144 . 1 . 1 17 17 GLN H H 1 7.653 0.000 . . . . . . A 17 GLN H . 30749 1 145 . 1 . 1 17 17 GLN HA H 1 3.997 0.000 . . . . . . A 17 GLN HA . 30749 1 146 . 1 . 1 17 17 GLN HB2 H 1 2.486 0.000 . . . . . . A 17 GLN HB2 . 30749 1 147 . 1 . 1 17 17 GLN HB3 H 1 2.486 0.000 . . . . . . A 17 GLN HB3 . 30749 1 148 . 1 . 1 17 17 GLN HG2 H 1 2.259 0.000 . . . . . . A 17 GLN HG2 . 30749 1 149 . 1 . 1 17 17 GLN HG3 H 1 2.205 0.000 . . . . . . A 17 GLN HG3 . 30749 1 150 . 1 . 1 17 17 GLN HE21 H 1 7.207 0.001 . . . . . . A 17 GLN HE21 . 30749 1 151 . 1 . 1 17 17 GLN HE22 H 1 6.718 0.001 . . . . . . A 17 GLN HE22 . 30749 1 152 . 1 . 1 17 17 GLN CA C 13 59.440 0.000 . . . . . . A 17 GLN CA . 30749 1 153 . 1 . 1 17 17 GLN N N 15 116.545 0.000 . . . . . . A 17 GLN N . 30749 1 154 . 1 . 1 18 18 VAL H H 1 7.583 0.000 . . . . . . A 18 VAL H . 30749 1 155 . 1 . 1 18 18 VAL HA H 1 4.059 0.000 . . . . . . A 18 VAL HA . 30749 1 156 . 1 . 1 18 18 VAL HB H 1 2.111 0.000 . . . . . . A 18 VAL HB . 30749 1 157 . 1 . 1 18 18 VAL HG21 H 1 0.928 0.000 . . . . . . A 18 VAL HG21 . 30749 1 158 . 1 . 1 18 18 VAL HG22 H 1 0.928 0.000 . . . . . . A 18 VAL HG22 . 30749 1 159 . 1 . 1 18 18 VAL HG23 H 1 0.928 0.000 . . . . . . A 18 VAL HG23 . 30749 1 160 . 1 . 1 18 18 VAL CA C 13 63.316 0.000 . . . . . . A 18 VAL CA . 30749 1 161 . 1 . 1 18 18 VAL CG1 C 13 20.933 0.000 . . . . . . A 18 VAL CG1 . 30749 1 162 . 1 . 1 18 18 VAL CG2 C 13 20.933 0.000 . . . . . . A 18 VAL CG2 . 30749 1 163 . 1 . 1 18 18 VAL N N 15 114.979 0.000 . . . . . . A 18 VAL N . 30749 1 164 . 1 . 1 19 19 ALA H H 1 8.179 0.000 . . . . . . A 19 ALA H . 30749 1 165 . 1 . 1 19 19 ALA HA H 1 4.269 0.000 . . . . . . A 19 ALA HA . 30749 1 166 . 1 . 1 19 19 ALA HB1 H 1 1.434 0.001 . . . . . . A 19 ALA HB1 . 30749 1 167 . 1 . 1 19 19 ALA HB2 H 1 1.434 0.001 . . . . . . A 19 ALA HB2 . 30749 1 168 . 1 . 1 19 19 ALA HB3 H 1 1.434 0.001 . . . . . . A 19 ALA HB3 . 30749 1 169 . 1 . 1 19 19 ALA CA C 13 56.383 0.000 . . . . . . A 19 ALA CA . 30749 1 170 . 1 . 1 19 19 ALA CB C 13 19.917 0.000 . . . . . . A 19 ALA CB . 30749 1 171 . 1 . 1 20 20 GLU H H 1 7.500 0.000 . . . . . . A 20 GLU H . 30749 1 172 . 1 . 1 20 20 GLU HA H 1 4.617 0.000 . . . . . . A 20 GLU HA . 30749 1 173 . 1 . 1 20 20 GLU HB2 H 1 2.070 0.000 . . . . . . A 20 GLU HB2 . 30749 1 174 . 1 . 1 20 20 GLU HB3 H 1 1.878 0.000 . . . . . . A 20 GLU HB3 . 30749 1 175 . 1 . 1 20 20 GLU HG2 H 1 2.455 0.000 . . . . . . A 20 GLU HG2 . 30749 1 176 . 1 . 1 20 20 GLU HG3 H 1 2.298 0.000 . . . . . . A 20 GLU HG3 . 30749 1 177 . 1 . 1 20 20 GLU CA C 13 54.019 0.000 . . . . . . A 20 GLU CA . 30749 1 178 . 1 . 1 20 20 GLU CB C 13 32.530 0.000 . . . . . . A 20 GLU CB . 30749 1 179 . 1 . 1 20 20 GLU N N 15 114.099 0.000 . . . . . . A 20 GLU N . 30749 1 180 . 1 . 1 21 21 ARG H H 1 8.463 0.000 . . . . . . A 21 ARG H . 30749 1 181 . 1 . 1 21 21 ARG HA H 1 4.379 0.000 . . . . . . A 21 ARG HA . 30749 1 182 . 1 . 1 21 21 ARG HB2 H 1 1.571 0.000 . . . . . . A 21 ARG HB2 . 30749 1 183 . 1 . 1 21 21 ARG HB3 H 1 1.571 0.000 . . . . . . A 21 ARG HB3 . 30749 1 184 . 1 . 1 21 21 ARG HG2 H 1 1.832 0.000 . . . . . . A 21 ARG HG2 . 30749 1 185 . 1 . 1 21 21 ARG HG3 H 1 1.713 0.001 . . . . . . A 21 ARG HG3 . 30749 1 186 . 1 . 1 21 21 ARG HD2 H 1 3.154 0.000 . . . . . . A 21 ARG HD2 . 30749 1 187 . 1 . 1 21 21 ARG HD3 H 1 3.154 0.000 . . . . . . A 21 ARG HD3 . 30749 1 188 . 1 . 1 21 21 ARG HE H 1 7.172 0.000 . . . . . . A 21 ARG HE . 30749 1 189 . 1 . 1 21 21 ARG CA C 13 55.802 0.000 . . . . . . A 21 ARG CA . 30749 1 190 . 1 . 1 21 21 ARG CB C 13 31.074 0.000 . . . . . . A 21 ARG CB . 30749 1 191 . 1 . 1 21 21 ARG N N 15 121.296 0.000 . . . . . . A 21 ARG N . 30749 1 192 . 1 . 1 22 22 GLY H H 1 8.340 0.000 . . . . . . A 22 GLY H . 30749 1 193 . 1 . 1 22 22 GLY HA2 H 1 4.248 0.000 . . . . . . A 22 GLY HA2 . 30749 1 194 . 1 . 1 22 22 GLY HA3 H 1 3.918 0.000 . . . . . . A 22 GLY HA3 . 30749 1 195 . 1 . 1 22 22 GLY CA C 13 44.349 0.000 . . . . . . A 22 GLY CA . 30749 1 196 . 1 . 1 22 22 GLY N N 15 110.668 0.000 . . . . . . A 22 GLY N . 30749 1 197 . 1 . 1 23 23 VAL H H 1 8.427 0.000 . . . . . . A 23 VAL H . 30749 1 198 . 1 . 1 23 23 VAL HA H 1 3.694 0.000 . . . . . . A 23 VAL HA . 30749 1 199 . 1 . 1 23 23 VAL HB H 1 2.021 0.000 . . . . . . A 23 VAL HB . 30749 1 200 . 1 . 1 23 23 VAL HG21 H 1 0.941 0.000 . . . . . . A 23 VAL HG21 . 30749 1 201 . 1 . 1 23 23 VAL HG22 H 1 0.941 0.000 . . . . . . A 23 VAL HG22 . 30749 1 202 . 1 . 1 23 23 VAL HG23 H 1 0.941 0.000 . . . . . . A 23 VAL HG23 . 30749 1 203 . 1 . 1 23 23 VAL CA C 13 66.152 0.000 . . . . . . A 23 VAL CA . 30749 1 204 . 1 . 1 23 23 VAL CB C 13 31.756 0.000 . . . . . . A 23 VAL CB . 30749 1 205 . 1 . 1 23 23 VAL CG1 C 13 21.576 0.000 . . . . . . A 23 VAL CG1 . 30749 1 206 . 1 . 1 23 23 VAL CG2 C 13 20.568 0.000 . . . . . . A 23 VAL CG2 . 30749 1 207 . 1 . 1 23 23 VAL N N 15 122.352 0.000 . . . . . . A 23 VAL N . 30749 1 208 . 1 . 1 24 24 GLU H H 1 8.637 0.000 . . . . . . A 24 GLU H . 30749 1 209 . 1 . 1 24 24 GLU HA H 1 4.049 0.000 . . . . . . A 24 GLU HA . 30749 1 210 . 1 . 1 24 24 GLU HB2 H 1 2.046 0.000 . . . . . . A 24 GLU HB2 . 30749 1 211 . 1 . 1 24 24 GLU HB3 H 1 1.974 0.000 . . . . . . A 24 GLU HB3 . 30749 1 212 . 1 . 1 24 24 GLU HG2 H 1 2.383 0.000 . . . . . . A 24 GLU HG2 . 30749 1 213 . 1 . 1 24 24 GLU HG3 H 1 2.383 0.000 . . . . . . A 24 GLU HG3 . 30749 1 214 . 1 . 1 24 24 GLU CA C 13 58.263 0.000 . . . . . . A 24 GLU CA . 30749 1 215 . 1 . 1 24 24 GLU CG C 13 31.869 0.000 . . . . . . A 24 GLU CG . 30749 1 216 . 1 . 1 24 24 GLU N N 15 120.170 0.000 . . . . . . A 24 GLU N . 30749 1 217 . 1 . 1 25 25 GLN H H 1 8.321 0.000 . . . . . . A 25 GLN H . 30749 1 218 . 1 . 1 25 25 GLN HA H 1 3.959 0.000 . . . . . . A 25 GLN HA . 30749 1 219 . 1 . 1 25 25 GLN HB2 H 1 2.093 0.000 . . . . . . A 25 GLN HB2 . 30749 1 220 . 1 . 1 25 25 GLN HB3 H 1 2.093 0.000 . . . . . . A 25 GLN HB3 . 30749 1 221 . 1 . 1 25 25 GLN HG2 H 1 2.541 0.000 . . . . . . A 25 GLN HG2 . 30749 1 222 . 1 . 1 25 25 GLN HG3 H 1 2.449 0.000 . . . . . . A 25 GLN HG3 . 30749 1 223 . 1 . 1 25 25 GLN HE21 H 1 7.559 0.002 . . . . . . A 25 GLN HE21 . 30749 1 224 . 1 . 1 25 25 GLN HE22 H 1 6.882 0.001 . . . . . . A 25 GLN HE22 . 30749 1 225 . 1 . 1 25 25 GLN CA C 13 59.025 0.000 . . . . . . A 25 GLN CA . 30749 1 226 . 1 . 1 25 25 GLN CB C 13 32.734 0.000 . . . . . . A 25 GLN CB . 30749 1 227 . 1 . 1 25 25 GLN CG C 13 34.503 0.000 . . . . . . A 25 GLN CG . 30749 1 228 . 1 . 1 25 25 GLN N N 15 119.096 0.000 . . . . . . A 25 GLN N . 30749 1 229 . 1 . 1 26 26 GLN H H 1 8.402 0.000 . . . . . . A 26 GLN H . 30749 1 230 . 1 . 1 26 26 GLN HA H 1 3.732 0.000 . . . . . . A 26 GLN HA . 30749 1 231 . 1 . 1 26 26 GLN HB2 H 1 2.352 0.000 . . . . . . A 26 GLN HB2 . 30749 1 232 . 1 . 1 26 26 GLN HB3 H 1 2.352 0.000 . . . . . . A 26 GLN HB3 . 30749 1 233 . 1 . 1 26 26 GLN HG2 H 1 2.434 0.000 . . . . . . A 26 GLN HG2 . 30749 1 234 . 1 . 1 26 26 GLN HG3 H 1 2.434 0.000 . . . . . . A 26 GLN HG3 . 30749 1 235 . 1 . 1 26 26 GLN HE21 H 1 7.439 0.000 . . . . . . A 26 GLN HE21 . 30749 1 236 . 1 . 1 26 26 GLN HE22 H 1 6.761 0.001 . . . . . . A 26 GLN HE22 . 30749 1 237 . 1 . 1 26 26 GLN CA C 13 60.183 0.000 . . . . . . A 26 GLN CA . 30749 1 238 . 1 . 1 26 26 GLN N N 15 120.855 0.000 . . . . . . A 26 GLN N . 30749 1 239 . 1 . 1 27 27 ARG H H 1 8.342 0.000 . . . . . . A 27 ARG H . 30749 1 240 . 1 . 1 27 27 ARG HA H 1 4.007 0.000 . . . . . . A 27 ARG HA . 30749 1 241 . 1 . 1 27 27 ARG HB2 H 1 1.908 0.000 . . . . . . A 27 ARG HB2 . 30749 1 242 . 1 . 1 27 27 ARG HB3 H 1 1.787 0.001 . . . . . . A 27 ARG HB3 . 30749 1 243 . 1 . 1 27 27 ARG HG2 H 1 1.609 0.000 . . . . . . A 27 ARG HG2 . 30749 1 244 . 1 . 1 27 27 ARG HG3 H 1 1.609 0.000 . . . . . . A 27 ARG HG3 . 30749 1 245 . 1 . 1 27 27 ARG HD2 H 1 3.150 0.000 . . . . . . A 27 ARG HD2 . 30749 1 246 . 1 . 1 27 27 ARG HD3 H 1 3.150 0.000 . . . . . . A 27 ARG HD3 . 30749 1 247 . 1 . 1 27 27 ARG HE H 1 7.246 0.001 . . . . . . A 27 ARG HE . 30749 1 248 . 1 . 1 27 27 ARG CA C 13 57.917 0.000 . . . . . . A 27 ARG CA . 30749 1 249 . 1 . 1 27 27 ARG N N 15 119.659 0.000 . . . . . . A 27 ARG N . 30749 1 250 . 1 . 1 28 28 LYS H H 1 7.917 0.000 . . . . . . A 28 LYS H . 30749 1 251 . 1 . 1 28 28 LYS HA H 1 4.045 0.000 . . . . . . A 28 LYS HA . 30749 1 252 . 1 . 1 28 28 LYS HB2 H 1 1.849 0.000 . . . . . . A 28 LYS HB2 . 30749 1 253 . 1 . 1 28 28 LYS HB3 H 1 1.849 0.000 . . . . . . A 28 LYS HB3 . 30749 1 254 . 1 . 1 28 28 LYS HG2 H 1 1.551 0.000 . . . . . . A 28 LYS HG2 . 30749 1 255 . 1 . 1 28 28 LYS HG3 H 1 1.437 0.000 . . . . . . A 28 LYS HG3 . 30749 1 256 . 1 . 1 28 28 LYS CA C 13 59.232 0.000 . . . . . . A 28 LYS CA . 30749 1 257 . 1 . 1 28 28 LYS CB C 13 29.422 0.000 . . . . . . A 28 LYS CB . 30749 1 258 . 1 . 1 28 28 LYS CG C 13 25.023 0.000 . . . . . . A 28 LYS CG . 30749 1 259 . 1 . 1 28 28 LYS N N 15 120.135 0.000 . . . . . . A 28 LYS N . 30749 1 260 . 1 . 1 29 29 CYS H H 1 7.766 0.000 . . . . . . A 29 CYS H . 30749 1 261 . 1 . 1 29 29 CYS HA H 1 4.228 0.000 . . . . . . A 29 CYS HA . 30749 1 262 . 1 . 1 29 29 CYS HB2 H 1 3.443 0.000 . . . . . . A 29 CYS HB2 . 30749 1 263 . 1 . 1 29 29 CYS HB3 H 1 3.010 0.000 . . . . . . A 29 CYS HB3 . 30749 1 264 . 1 . 1 29 29 CYS CA C 13 59.740 0.000 . . . . . . A 29 CYS CA . 30749 1 265 . 1 . 1 29 29 CYS CB C 13 35.245 0.000 . . . . . . A 29 CYS CB . 30749 1 266 . 1 . 1 30 30 GLU H H 1 8.584 0.000 . . . . . . A 30 GLU H . 30749 1 267 . 1 . 1 30 30 GLU HA H 1 3.670 0.000 . . . . . . A 30 GLU HA . 30749 1 268 . 1 . 1 30 30 GLU HB2 H 1 2.235 0.001 . . . . . . A 30 GLU HB2 . 30749 1 269 . 1 . 1 30 30 GLU HB3 H 1 2.136 0.000 . . . . . . A 30 GLU HB3 . 30749 1 270 . 1 . 1 30 30 GLU HG2 H 1 2.644 0.000 . . . . . . A 30 GLU HG2 . 30749 1 271 . 1 . 1 30 30 GLU HG3 H 1 2.644 0.000 . . . . . . A 30 GLU HG3 . 30749 1 272 . 1 . 1 30 30 GLU CA C 13 59.537 0.000 . . . . . . A 30 GLU CA . 30749 1 273 . 1 . 1 30 30 GLU CG C 13 34.732 0.000 . . . . . . A 30 GLU CG . 30749 1 274 . 1 . 1 30 30 GLU N N 15 120.662 0.000 . . . . . . A 30 GLU N . 30749 1 275 . 1 . 1 31 31 GLN H H 1 8.217 0.000 . . . . . . A 31 GLN H . 30749 1 276 . 1 . 1 31 31 GLN HA H 1 4.107 0.000 . . . . . . A 31 GLN HA . 30749 1 277 . 1 . 1 31 31 GLN HB2 H 1 2.207 0.000 . . . . . . A 31 GLN HB2 . 30749 1 278 . 1 . 1 31 31 GLN HB3 H 1 2.207 0.000 . . . . . . A 31 GLN HB3 . 30749 1 279 . 1 . 1 31 31 GLN HG2 H 1 2.286 0.000 . . . . . . A 31 GLN HG2 . 30749 1 280 . 1 . 1 31 31 GLN HG3 H 1 2.286 0.000 . . . . . . A 31 GLN HG3 . 30749 1 281 . 1 . 1 31 31 GLN CA C 13 59.048 0.000 . . . . . . A 31 GLN CA . 30749 1 282 . 1 . 1 31 31 GLN CB C 13 32.066 0.000 . . . . . . A 31 GLN CB . 30749 1 283 . 1 . 1 31 31 GLN N N 15 121.366 0.000 . . . . . . A 31 GLN N . 30749 1 284 . 1 . 1 32 32 VAL H H 1 7.764 0.000 . . . . . . A 32 VAL H . 30749 1 285 . 1 . 1 32 32 VAL HA H 1 3.749 0.000 . . . . . . A 32 VAL HA . 30749 1 286 . 1 . 1 32 32 VAL HB H 1 2.359 0.000 . . . . . . A 32 VAL HB . 30749 1 287 . 1 . 1 32 32 VAL HG21 H 1 0.940 0.000 . . . . . . A 32 VAL HG21 . 30749 1 288 . 1 . 1 32 32 VAL HG22 H 1 0.940 0.000 . . . . . . A 32 VAL HG22 . 30749 1 289 . 1 . 1 32 32 VAL HG23 H 1 0.940 0.000 . . . . . . A 32 VAL HG23 . 30749 1 290 . 1 . 1 32 32 VAL CA C 13 66.741 0.000 . . . . . . A 32 VAL CA . 30749 1 291 . 1 . 1 32 32 VAL CG1 C 13 22.391 0.000 . . . . . . A 32 VAL CG1 . 30749 1 292 . 1 . 1 32 32 VAL CG2 C 13 21.233 0.000 . . . . . . A 32 VAL CG2 . 30749 1 293 . 1 . 1 32 32 VAL N N 15 121.947 0.000 . . . . . . A 32 VAL N . 30749 1 294 . 1 . 1 33 33 CYS H H 1 7.882 0.000 . . . . . . A 33 CYS H . 30749 1 295 . 1 . 1 33 33 CYS HA H 1 4.383 0.000 . . . . . . A 33 CYS HA . 30749 1 296 . 1 . 1 33 33 CYS HB2 H 1 3.272 0.001 . . . . . . A 33 CYS HB2 . 30749 1 297 . 1 . 1 33 33 CYS HB3 H 1 3.168 0.000 . . . . . . A 33 CYS HB3 . 30749 1 298 . 1 . 1 33 33 CYS CA C 13 57.045 0.000 . . . . . . A 33 CYS CA . 30749 1 299 . 1 . 1 33 33 CYS CB C 13 36.237 0.000 . . . . . . A 33 CYS CB . 30749 1 300 . 1 . 1 33 33 CYS N N 15 117.108 0.000 . . . . . . A 33 CYS N . 30749 1 301 . 1 . 1 34 34 GLU H H 1 8.398 0.000 . . . . . . A 34 GLU H . 30749 1 302 . 1 . 1 34 34 GLU HA H 1 4.035 0.000 . . . . . . A 34 GLU HA . 30749 1 303 . 1 . 1 34 34 GLU HB2 H 1 2.341 0.000 . . . . . . A 34 GLU HB2 . 30749 1 304 . 1 . 1 34 34 GLU HB3 H 1 2.225 0.000 . . . . . . A 34 GLU HB3 . 30749 1 305 . 1 . 1 34 34 GLU HG2 H 1 2.510 0.000 . . . . . . A 34 GLU HG2 . 30749 1 306 . 1 . 1 34 34 GLU HG3 H 1 2.510 0.000 . . . . . . A 34 GLU HG3 . 30749 1 307 . 1 . 1 34 34 GLU CA C 13 59.301 0.000 . . . . . . A 34 GLU CA . 30749 1 308 . 1 . 1 35 35 GLU H H 1 8.199 0.000 . . . . . . A 35 GLU H . 30749 1 309 . 1 . 1 35 35 GLU HA H 1 4.228 0.000 . . . . . . A 35 GLU HA . 30749 1 310 . 1 . 1 35 35 GLU HB2 H 1 2.517 0.000 . . . . . . A 35 GLU HB2 . 30749 1 311 . 1 . 1 35 35 GLU HB3 H 1 2.517 0.000 . . . . . . A 35 GLU HB3 . 30749 1 312 . 1 . 1 35 35 GLU HG2 H 1 2.074 0.000 . . . . . . A 35 GLU HG2 . 30749 1 313 . 1 . 1 35 35 GLU HG3 H 1 2.074 0.000 . . . . . . A 35 GLU HG3 . 30749 1 314 . 1 . 1 35 35 GLU CA C 13 56.948 0.000 . . . . . . A 35 GLU CA . 30749 1 315 . 1 . 1 35 35 GLU N N 15 118.217 0.000 . . . . . . A 35 GLU N . 30749 1 316 . 1 . 1 36 36 ARG H H 1 8.042 0.000 . . . . . . A 36 ARG H . 30749 1 317 . 1 . 1 36 36 ARG HA H 1 4.221 0.000 . . . . . . A 36 ARG HA . 30749 1 318 . 1 . 1 36 36 ARG HB2 H 1 2.008 0.000 . . . . . . A 36 ARG HB2 . 30749 1 319 . 1 . 1 36 36 ARG HB3 H 1 1.918 0.001 . . . . . . A 36 ARG HB3 . 30749 1 320 . 1 . 1 36 36 ARG HG2 H 1 1.826 0.000 . . . . . . A 36 ARG HG2 . 30749 1 321 . 1 . 1 36 36 ARG HG3 H 1 1.730 0.000 . . . . . . A 36 ARG HG3 . 30749 1 322 . 1 . 1 36 36 ARG HD2 H 1 3.254 0.000 . . . . . . A 36 ARG HD2 . 30749 1 323 . 1 . 1 36 36 ARG HD3 H 1 3.150 0.000 . . . . . . A 36 ARG HD3 . 30749 1 324 . 1 . 1 36 36 ARG HE H 1 7.523 0.000 . . . . . . A 36 ARG HE . 30749 1 325 . 1 . 1 36 36 ARG CA C 13 57.456 0.000 . . . . . . A 36 ARG CA . 30749 1 326 . 1 . 1 36 36 ARG N N 15 119.207 0.000 . . . . . . A 36 ARG N . 30749 1 327 . 1 . 1 37 37 LEU H H 1 7.630 0.000 . . . . . . A 37 LEU H . 30749 1 328 . 1 . 1 37 37 LEU HA H 1 4.266 0.000 . . . . . . A 37 LEU HA . 30749 1 329 . 1 . 1 37 37 LEU HB2 H 1 1.450 0.000 . . . . . . A 37 LEU HB2 . 30749 1 330 . 1 . 1 37 37 LEU HB3 H 1 1.318 0.000 . . . . . . A 37 LEU HB3 . 30749 1 331 . 1 . 1 37 37 LEU HG H 1 1.853 0.000 . . . . . . A 37 LEU HG . 30749 1 332 . 1 . 1 37 37 LEU HD11 H 1 0.681 0.000 . . . . . . A 37 LEU HD11 . 30749 1 333 . 1 . 1 37 37 LEU HD12 H 1 0.681 0.000 . . . . . . A 37 LEU HD12 . 30749 1 334 . 1 . 1 37 37 LEU HD13 H 1 0.681 0.000 . . . . . . A 37 LEU HD13 . 30749 1 335 . 1 . 1 37 37 LEU HD21 H 1 0.305 0.000 . . . . . . A 37 LEU HD21 . 30749 1 336 . 1 . 1 37 37 LEU HD22 H 1 0.305 0.000 . . . . . . A 37 LEU HD22 . 30749 1 337 . 1 . 1 37 37 LEU HD23 H 1 0.305 0.000 . . . . . . A 37 LEU HD23 . 30749 1 338 . 1 . 1 37 37 LEU CA C 13 56.487 0.000 . . . . . . A 37 LEU CA . 30749 1 339 . 1 . 1 37 37 LEU CG C 13 26.802 0.000 . . . . . . A 37 LEU CG . 30749 1 340 . 1 . 1 37 37 LEU CD2 C 13 24.406 0.000 . . . . . . A 37 LEU CD2 . 30749 1 341 . 1 . 1 37 37 LEU N N 15 120.821 0.000 . . . . . . A 37 LEU N . 30749 1 342 . 1 . 1 38 38 ARG H H 1 8.234 0.000 . . . . . . A 38 ARG H . 30749 1 343 . 1 . 1 38 38 ARG HA H 1 4.045 0.000 . . . . . . A 38 ARG HA . 30749 1 344 . 1 . 1 38 38 ARG HB2 H 1 1.956 0.000 . . . . . . A 38 ARG HB2 . 30749 1 345 . 1 . 1 38 38 ARG HB3 H 1 1.956 0.000 . . . . . . A 38 ARG HB3 . 30749 1 346 . 1 . 1 38 38 ARG HG2 H 1 1.801 0.001 . . . . . . A 38 ARG HG2 . 30749 1 347 . 1 . 1 38 38 ARG HG3 H 1 1.730 0.000 . . . . . . A 38 ARG HG3 . 30749 1 348 . 1 . 1 38 38 ARG HD2 H 1 3.171 0.000 . . . . . . A 38 ARG HD2 . 30749 1 349 . 1 . 1 38 38 ARG HD3 H 1 3.171 0.000 . . . . . . A 38 ARG HD3 . 30749 1 350 . 1 . 1 38 38 ARG HE H 1 7.302 0.000 . . . . . . A 38 ARG HE . 30749 1 351 . 1 . 1 38 38 ARG CA C 13 57.848 0.000 . . . . . . A 38 ARG CA . 30749 1 352 . 1 . 1 38 38 ARG N N 15 118.709 0.000 . . . . . . A 38 ARG N . 30749 1 353 . 1 . 1 39 39 GLU H H 1 8.360 0.000 . . . . . . A 39 GLU H . 30749 1 354 . 1 . 1 39 39 GLU HA H 1 4.031 0.000 . . . . . . A 39 GLU HA . 30749 1 355 . 1 . 1 39 39 GLU HB2 H 1 2.274 0.000 . . . . . . A 39 GLU HB2 . 30749 1 356 . 1 . 1 39 39 GLU HB3 H 1 2.177 0.000 . . . . . . A 39 GLU HB3 . 30749 1 357 . 1 . 1 39 39 GLU HG2 H 1 2.551 0.000 . . . . . . A 39 GLU HG2 . 30749 1 358 . 1 . 1 39 39 GLU HG3 H 1 2.493 0.000 . . . . . . A 39 GLU HG3 . 30749 1 359 . 1 . 1 39 39 GLU CA C 13 58.863 0.000 . . . . . . A 39 GLU CA . 30749 1 360 . 1 . 1 39 39 GLU N N 15 121.067 0.000 . . . . . . A 39 GLU N . 30749 1 361 . 1 . 1 40 40 ARG H H 1 8.009 0.000 . . . . . . A 40 ARG H . 30749 1 362 . 1 . 1 40 40 ARG HA H 1 3.966 0.000 . . . . . . A 40 ARG HA . 30749 1 363 . 1 . 1 40 40 ARG HB2 H 1 1.873 0.000 . . . . . . A 40 ARG HB2 . 30749 1 364 . 1 . 1 40 40 ARG HB3 H 1 1.733 0.001 . . . . . . A 40 ARG HB3 . 30749 1 365 . 1 . 1 40 40 ARG HG2 H 1 1.568 0.000 . . . . . . A 40 ARG HG2 . 30749 1 366 . 1 . 1 40 40 ARG HG3 H 1 1.568 0.000 . . . . . . A 40 ARG HG3 . 30749 1 367 . 1 . 1 40 40 ARG HD2 H 1 3.164 0.000 . . . . . . A 40 ARG HD2 . 30749 1 368 . 1 . 1 40 40 ARG HD3 H 1 3.164 0.000 . . . . . . A 40 ARG HD3 . 30749 1 369 . 1 . 1 40 40 ARG HE H 1 7.282 0.000 . . . . . . A 40 ARG HE . 30749 1 370 . 1 . 1 40 40 ARG CA C 13 59.048 0.000 . . . . . . A 40 ARG CA . 30749 1 371 . 1 . 1 40 40 ARG N N 15 118.111 0.000 . . . . . . A 40 ARG N . 30749 1 372 . 1 . 1 41 41 GLU H H 1 7.968 0.000 . . . . . . A 41 GLU H . 30749 1 373 . 1 . 1 41 41 GLU HA H 1 4.052 0.000 . . . . . . A 41 GLU HA . 30749 1 374 . 1 . 1 41 41 GLU HB2 H 1 2.624 0.000 . . . . . . A 41 GLU HB2 . 30749 1 375 . 1 . 1 41 41 GLU HB3 H 1 2.438 0.000 . . . . . . A 41 GLU HB3 . 30749 1 376 . 1 . 1 41 41 GLU HG2 H 1 2.177 0.000 . . . . . . A 41 GLU HG2 . 30749 1 377 . 1 . 1 41 41 GLU HG3 H 1 2.177 0.000 . . . . . . A 41 GLU HG3 . 30749 1 378 . 1 . 1 41 41 GLU CA C 13 58.817 0.000 . . . . . . A 41 GLU CA . 30749 1 379 . 1 . 1 41 41 GLU CB C 13 33.873 0.000 . . . . . . A 41 GLU CB . 30749 1 380 . 1 . 1 41 41 GLU N N 15 117.654 0.000 . . . . . . A 41 GLU N . 30749 1 381 . 1 . 1 42 42 GLN H H 1 7.919 0.000 . . . . . . A 42 GLN H . 30749 1 382 . 1 . 1 42 42 GLN HA H 1 4.272 0.000 . . . . . . A 42 GLN HA . 30749 1 383 . 1 . 1 42 42 GLN HB2 H 1 2.153 0.001 . . . . . . A 42 GLN HB2 . 30749 1 384 . 1 . 1 42 42 GLN HB3 H 1 2.067 0.000 . . . . . . A 42 GLN HB3 . 30749 1 385 . 1 . 1 42 42 GLN HG2 H 1 2.428 0.000 . . . . . . A 42 GLN HG2 . 30749 1 386 . 1 . 1 42 42 GLN HG3 H 1 2.428 0.000 . . . . . . A 42 GLN HG3 . 30749 1 387 . 1 . 1 42 42 GLN CA C 13 53.492 0.000 . . . . . . A 42 GLN CA . 30749 1 388 . 1 . 1 42 42 GLN N N 15 118.332 0.000 . . . . . . A 42 GLN N . 30749 1 389 . 1 . 1 43 43 GLY H H 1 8.168 0.000 . . . . . . A 43 GLY H . 30749 1 390 . 1 . 1 43 43 GLY HA2 H 1 3.980 0.000 . . . . . . A 43 GLY HA2 . 30749 1 391 . 1 . 1 43 43 GLY HA3 H 1 3.918 0.000 . . . . . . A 43 GLY HA3 . 30749 1 392 . 1 . 1 43 43 GLY CA C 13 45.500 0.000 . . . . . . A 43 GLY CA . 30749 1 393 . 1 . 1 43 43 GLY N N 15 108.662 0.000 . . . . . . A 43 GLY N . 30749 1 394 . 1 . 1 44 44 ARG H H 1 8.130 0.000 . . . . . . A 44 ARG H . 30749 1 395 . 1 . 1 44 44 ARG HA H 1 4.376 0.000 . . . . . . A 44 ARG HA . 30749 1 396 . 1 . 1 44 44 ARG HB2 H 1 1.887 0.000 . . . . . . A 44 ARG HB2 . 30749 1 397 . 1 . 1 44 44 ARG HB3 H 1 1.732 0.000 . . . . . . A 44 ARG HB3 . 30749 1 398 . 1 . 1 44 44 ARG HG2 H 1 1.613 0.000 . . . . . . A 44 ARG HG2 . 30749 1 399 . 1 . 1 44 44 ARG HG3 H 1 1.613 0.000 . . . . . . A 44 ARG HG3 . 30749 1 400 . 1 . 1 44 44 ARG HD2 H 1 3.178 0.000 . . . . . . A 44 ARG HD2 . 30749 1 401 . 1 . 1 44 44 ARG HD3 H 1 3.178 0.000 . . . . . . A 44 ARG HD3 . 30749 1 402 . 1 . 1 44 44 ARG HE H 1 7.193 0.000 . . . . . . A 44 ARG HE . 30749 1 403 . 1 . 1 44 44 ARG CA C 13 55.802 0.000 . . . . . . A 44 ARG CA . 30749 1 404 . 1 . 1 44 44 ARG N N 15 119.941 0.000 . . . . . . A 44 ARG N . 30749 1 405 . 1 . 1 45 45 GLY H H 1 8.428 0.000 . . . . . . A 45 GLY H . 30749 1 406 . 1 . 1 45 45 GLY HA2 H 1 3.904 0.000 . . . . . . A 45 GLY HA2 . 30749 1 407 . 1 . 1 45 45 GLY HA3 H 1 3.904 0.000 . . . . . . A 45 GLY HA3 . 30749 1 408 . 1 . 1 45 45 GLY CA C 13 45.273 0.000 . . . . . . A 45 GLY CA . 30749 1 409 . 1 . 1 45 45 GLY N N 15 109.472 0.000 . . . . . . A 45 GLY N . 30749 1 410 . 1 . 1 46 46 GLU H H 1 8.197 0.000 . . . . . . A 46 GLU H . 30749 1 411 . 1 . 1 46 46 GLU HA H 1 4.321 0.000 . . . . . . A 46 GLU HA . 30749 1 412 . 1 . 1 46 46 GLU HB2 H 1 1.911 0.000 . . . . . . A 46 GLU HB2 . 30749 1 413 . 1 . 1 46 46 GLU HB3 H 1 1.911 0.000 . . . . . . A 46 GLU HB3 . 30749 1 414 . 1 . 1 46 46 GLU HG2 H 1 2.366 0.000 . . . . . . A 46 GLU HG2 . 30749 1 415 . 1 . 1 46 46 GLU HG3 H 1 2.366 0.000 . . . . . . A 46 GLU HG3 . 30749 1 416 . 1 . 1 46 46 GLU CA C 13 55.711 0.000 . . . . . . A 46 GLU CA . 30749 1 417 . 1 . 1 46 46 GLU N N 15 119.167 0.000 . . . . . . A 46 GLU N . 30749 1 418 . 1 . 1 47 47 ASP H H 1 8.477 0.000 . . . . . . A 47 ASP H . 30749 1 419 . 1 . 1 47 47 ASP HA H 1 4.668 0.000 . . . . . . A 47 ASP HA . 30749 1 420 . 1 . 1 47 47 ASP HB2 H 1 2.841 0.000 . . . . . . A 47 ASP HB2 . 30749 1 421 . 1 . 1 47 47 ASP HB3 H 1 2.718 0.000 . . . . . . A 47 ASP HB3 . 30749 1 422 . 1 . 1 47 47 ASP CA C 13 53.337 0.000 . . . . . . A 47 ASP CA . 30749 1 423 . 1 . 1 47 47 ASP CB C 13 33.829 0.000 . . . . . . A 47 ASP CB . 30749 1 424 . 1 . 1 47 47 ASP N N 15 120.170 0.000 . . . . . . A 47 ASP N . 30749 1 425 . 1 . 1 48 48 VAL H H 1 7.980 0.000 . . . . . . A 48 VAL H . 30749 1 426 . 1 . 1 48 48 VAL HA H 1 4.118 0.000 . . . . . . A 48 VAL HA . 30749 1 427 . 1 . 1 48 48 VAL HB H 1 2.073 0.000 . . . . . . A 48 VAL HB . 30749 1 428 . 1 . 1 48 48 VAL HG21 H 1 0.859 0.001 . . . . . . A 48 VAL HG21 . 30749 1 429 . 1 . 1 48 48 VAL HG22 H 1 0.859 0.001 . . . . . . A 48 VAL HG22 . 30749 1 430 . 1 . 1 48 48 VAL HG23 H 1 0.859 0.001 . . . . . . A 48 VAL HG23 . 30749 1 431 . 1 . 1 48 48 VAL CA C 13 61.960 0.000 . . . . . . A 48 VAL CA . 30749 1 432 . 1 . 1 48 48 VAL CB C 13 31.735 0.000 . . . . . . A 48 VAL CB . 30749 1 433 . 1 . 1 48 48 VAL CG1 C 13 21.018 0.000 . . . . . . A 48 VAL CG1 . 30749 1 434 . 1 . 1 48 48 VAL CG2 C 13 19.882 0.000 . . . . . . A 48 VAL CG2 . 30749 1 435 . 1 . 1 48 48 VAL N N 15 119.149 0.000 . . . . . . A 48 VAL N . 30749 1 436 . 1 . 1 49 49 ASP H H 1 8.150 0.000 . . . . . . A 49 ASP H . 30749 1 437 . 1 . 1 49 49 ASP HA H 1 4.513 0.000 . . . . . . A 49 ASP HA . 30749 1 438 . 1 . 1 49 49 ASP HB2 H 1 2.816 0.000 . . . . . . A 49 ASP HB2 . 30749 1 439 . 1 . 1 49 49 ASP HB3 H 1 2.756 0.000 . . . . . . A 49 ASP HB3 . 30749 1 440 . 1 . 1 49 49 ASP CA C 13 53.410 0.000 . . . . . . A 49 ASP CA . 30749 1 441 . 1 . 1 49 49 ASP CB C 13 39.491 0.000 . . . . . . A 49 ASP CB . 30749 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30749 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 1H #INAME 2 1H 2 4.630 8.127 1 U 3.531e+05 0.00e+00 e 0 114 112 0 3 3.254 8.127 1 U 7.376e+05 0.00e+00 e 0 116 112 0 4 3.157 8.127 1 U 3.597e+05 0.00e+00 e 0 117 112 0 8 1.318 7.630 1 U 4.533e+04 0.00e+00 e 0 608 603 0 9 1.450 7.630 1 U 6.426e+05 0.00e+00 e 0 607 603 0 10 1.853 7.630 1 U 7.061e+05 0.00e+00 e 0 611 603 0 11 4.266 7.630 1 U 4.102e+05 0.00e+00 e 0 605 603 0 12 4.630 8.048 1 U 8.137e+04 0.00e+00 e 0 114 135 0 13 3.254 8.048 1 U 9.004e+04 0.00e+00 e 0 116 135 0 14 3.157 8.048 1 U 8.617e+04 0.00e+00 e 0 117 135 0 15 3.839 8.048 1 U 4.404e+05 0.00e+00 e 0 137 135 0 16 2.576 8.048 1 U 5.767e+05 0.00e+00 e 0 145 135 0 17 2.135 8.048 1 U 2.452e+05 0.00e+00 e 0 141 135 0 18 3.612 7.619 1 U 4.808e+05 0.00e+00 e 0 152 150 0 19 2.066 7.619 1 U 8.680e+05 0.00e+00 e 0 154 150 0 20 1.038 7.619 1 U 7.109e+05 0.00e+00 e 0 155 150 0 21 0.913 7.619 1 U 1.093e+05 0.00e+00 e 0 156 150 0 22 2.576 7.619 1 U 3.268e+04 0.00e+00 e 0 145 150 0 23 2.135 7.619 1 U 1.420e+05 0.00e+00 e 0 141 150 0 24 3.839 7.619 1 U 9.975e+04 0.00e+00 e 0 137 150 0 25 3.612 8.003 1 U 9.318e+04 0.00e+00 e 0 152 168 0 26 2.066 8.003 1 U 5.532e+05 0.00e+00 e 0 154 168 0 27 1.038 8.003 1 U 4.685e+04 0.00e+00 e 0 155 168 0 28 0.913 8.003 1 U 1.575e+05 0.00e+00 e 0 156 168 0 29 3.419 8.003 1 U 5.794e+05 0.00e+00 e 0 172 168 0 30 3.064 8.003 1 U 8.094e+05 0.00e+00 e 0 173 168 0 31 4.093 8.003 1 U 2.194e+05 0.00e+00 e 0 170 168 0 32 4.093 8.502 1 U 1.001e+05 0.00e+00 e 0 170 178 0 33 3.419 8.502 1 U 4.386e+05 0.00e+00 e 0 172 178 0 34 3.064 8.502 1 U 2.241e+05 0.00e+00 e 0 173 178 0 35 3.839 8.502 1 U 1.449e+05 0.00e+00 e 0 137 178 0 36 3.563 8.502 1 U 1.549e+05 0.00e+00 e 0 180 178 0 37 1.564 8.502 1 U 2.840e+05 0.00e+00 e 0 182 178 0 38 1.405 8.502 1 U 3.235e+05 0.00e+00 e 0 183 178 0 39 1.339 8.502 1 U 1.836e+05 0.00e+00 e 0 186 178 0 40 1.223 8.502 1 U 4.460e+04 0.00e+00 e 0 187 178 0 41 3.997 8.232 1 U 1.696e+05 0.00e+00 e 0 99 97 0 42 2.397 8.232 1 U 3.199e+05 0.00e+00 e 0 105 97 0 43 2.276 8.232 1 U 2.732e+05 0.00e+00 e 0 106 97 0 45 2.063 8.232 1 U 6.651e+05 0.00e+00 e 0 103 97 0 46 2.397 8.127 1 U 3.541e+04 0.00e+00 e 0 105 112 0 47 2.063 8.127 1 U 5.464e+05 0.00e+00 e 0 103 112 0 48 4.155 7.831 1 U 5.454e+05 0.00e+00 e 0 89 87 0 49 1.485 7.831 1 U 1.193e+06 0.00e+00 e 0 90 87 0 50 1.485 8.232 1 U 1.044e+06 0.00e+00 e 0 90 97 0 51 4.155 8.232 1 U 7.505e+04 0.00e+00 e 0 89 97 0 52 4.269 8.179 1 U 1.501e+05 0.00e+00 e 0 300 298 0 53 1.433 8.179 1 U 8.584e+05 0.00e+00 e 0 301 298 0 54 1.832 8.454 1 U 4.437e+05 0.00e+00 e 0 65 61 0 55 1.627 8.454 1 U 8.654e+04 0.00e+00 e 0 71 61 0 57 1.004 8.179 1 U 1.246e+05 0.00e+00 e 0 285 298 0 58 0.927 8.179 1 U 9.410e+04 0.00e+00 e 0 286 298 0 59 4.059 8.179 1 U 2.419e+05 0.00e+00 e 0 282 298 0 60 1.004 7.583 1 U 6.549e+05 0.00e+00 e 0 285 280 0 61 0.927 7.583 1 U 1.687e+05 0.00e+00 e 0 286 280 0 62 2.111 7.583 1 U 4.774e+05 0.00e+00 e 0 284 280 0 63 2.111 8.179 1 U 8.483e+04 0.00e+00 e 0 284 298 0 64 4.059 7.583 1 U 3.911e+05 0.00e+00 e 0 282 280 0 65 4.617 7.500 1 U 4.571e+05 0.00e+00 e 0 310 308 0 66 2.455 7.500 1 U 3.075e+05 0.00e+00 e 0 316 308 0 67 2.297 7.500 1 U 8.431e+04 0.00e+00 e 0 317 308 0 68 2.070 7.500 1 U 4.286e+05 0.00e+00 e 0 312 308 0 69 1.877 7.500 1 U 1.552e+05 0.00e+00 e 0 313 308 0 70 1.433 7.500 1 U 2.138e+05 0.00e+00 e 0 301 308 0 71 4.269 7.500 1 U 2.885e+05 0.00e+00 e 0 300 308 0 72 4.379 8.463 1 U 1.660e+05 0.00e+00 e 0 325 323 0 73 1.570 8.463 1 U 4.229e+04 0.00e+00 e 0 329 323 0 74 1.712 8.463 1 U 2.318e+05 0.00e+00 e 0 332 323 0 75 4.617 8.463 1 U 1.593e+06 0.00e+00 e 0 310 323 0 76 8.126 8.232 1 U 1.015e+05 0.00e+00 e 0 112 97 0 77 8.231 8.127 1 U 0.000e+00 0.00e+00 - 0 97 112 0 78 8.047 8.127 1 U 3.769e+04 0.00e+00 e 0 135 112 0 79 8.126 8.048 1 U 0.000e+00 0.00e+00 - 0 112 135 0 80 7.618 8.048 1 U 3.084e+05 0.00e+00 e 0 150 135 0 81 8.047 7.619 1 U 0.000e+00 0.00e+00 - 0 135 150 0 82 7.499 8.179 1 U 5.074e+05 0.00e+00 e 0 308 298 0 83 7.499 8.463 1 U 1.021e+05 0.00e+00 e 0 308 323 0 84 8.178 7.500 1 U 0.000e+00 0.00e+00 - 0 298 308 0 85 8.462 7.500 1 U 0.000e+00 0.00e+00 - 0 323 308 0 86 8.178 7.583 1 U 0.000e+00 0.00e+00 - 0 298 280 0 87 7.582 8.179 1 U 6.407e+05 0.00e+00 e 0 280 298 0 88 7.652 7.583 1 U 0.000e+00 0.00e+00 - 0 262 280 0 89 7.582 7.653 1 U 1.911e+05 0.00e+00 e 0 280 262 0 90 3.997 7.653 1 U 3.520e+05 0.00e+00 e 0 264 262 0 91 3.997 7.583 1 U 2.083e+05 0.00e+00 e 0 264 280 0 92 2.486 7.653 1 U 3.500e+05 0.00e+00 e 0 268 262 0 93 2.259 7.653 1 U 6.337e+04 0.00e+00 e 0 270 262 0 94 2.204 7.653 1 U 3.705e+05 0.00e+00 e 0 271 262 0 95 2.204 7.583 1 U 6.991e+04 0.00e+00 e 0 271 280 0 97 4.445 7.921 1 U 4.505e+05 0.00e+00 e 0 254 252 0 98 3.312 7.921 1 U 6.949e+05 0.00e+00 e 0 256 252 0 99 2.971 7.921 1 U 3.336e+05 0.00e+00 e 0 257 252 0 100 2.971 7.653 1 U 9.796e+04 0.00e+00 e 0 257 262 0 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485 4.379 7.439 1 U 1.273e+05 0.00e+00 e 0 325 420 0 486 3.670 7.882 1 U 2.431e+05 0.00e+00 e 0 488 537 0 487 3.928 7.831 1 U 8.447e+04 0.00e+00 e 0 40 87 0 488 2.541 7.561 1 U 9.384e+04 0.00e+00 e 0 397 402 0 489 2.449 7.560 1 U 1.021e+05 0.00e+00 e 0 398 402 0 490 2.093 7.559 1 U 2.005e+04 0.00e+00 e 0 395 402 0 491 2.541 6.883 1 U 3.158e+04 0.00e+00 e 0 397 403 0 492 2.449 6.882 1 U 4.201e+04 0.00e+00 e 0 398 403 0 493 2.093 6.882 1 U 3.147e+04 0.00e+00 e 0 395 403 0 494 4.267 1.819 1 U 3.533e+04 0.00e+00 e 0 4 6 0 495 4.267 1.747 1 U 1.181e+05 0.00e+00 e 0 4 7 0 496 4.267 1.616 1 U 5.032e+04 0.00e+00 e 0 4 12 0 497 1.818 1.747 1 U 3.072e+06 0.00e+00 e 0 6 7 0 498 1.818 1.616 1 U 4.598e+04 0.00e+00 e 0 6 12 0 499 1.746 1.616 1 U 4.178e+05 0.00e+00 e 0 7 12 0 501 3.165 1.819 1 U 9.489e+04 0.00e+00 e 0 16 6 0 502 3.165 1.747 1 U 4.105e+05 0.00e+00 e 0 16 7 0 503 3.165 1.616 1 U 9.897e+04 0.00e+00 e 0 16 12 0 504 4.765 4.139 1 U 2.716e+04 0.00e+00 e 0 37 39 0 505 4.765 3.929 1 U 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581 582 0 605 2.008 1.826 1 U 2.928e+05 0.00e+00 e 0 581 585 0 606 1.918 1.826 1 U 5.228e+05 0.00e+00 e 0 582 585 0 607 4.045 1.802 1 U 1.484e+05 0.00e+00 e 0 627 633 0 608 4.045 1.730 1 U 6.323e+04 0.00e+00 e 0 627 634 0 609 1.801 1.730 1 U 1.167e+06 0.00e+00 e 0 633 634 0 610 4.031 2.552 1 U 7.835e+04 0.00e+00 e 0 653 659 0 611 4.031 2.494 1 U 5.952e+04 0.00e+00 e 0 653 660 0 612 4.031 2.274 1 U 9.524e+04 0.00e+00 e 0 653 655 0 613 4.031 2.177 1 U 1.265e+05 0.00e+00 e 0 653 656 0 614 2.551 2.177 1 U 1.093e+04 0.00e+00 e 0 659 656 0 615 2.551 2.274 1 U 0.000e+00 0.00e+00 - 0 659 655 0 616 2.551 2.494 1 U 3.918e+06 0.00e+00 e 0 659 660 0 617 2.493 2.274 1 U 9.122e+05 0.00e+00 e 0 660 655 0 618 2.493 2.177 1 U 8.462e+03 0.00e+00 e 0 660 656 0 619 2.273 2.177 1 U 6.859e+05 0.00e+00 e 0 655 656 0 620 3.966 1.874 1 U 3.438e+05 0.00e+00 e 0 668 670 0 621 3.966 1.733 1 U 1.202e+05 0.00e+00 e 0 668 671 0 622 3.966 1.568 1 U 1.295e+05 0.00e+00 e 0 668 676 0 623 1.873 1.733 1 U 1.049e+06 0.00e+00 e 0 670 671 0 624 1.873 1.568 1 U 5.072e+04 0.00e+00 e 0 670 676 0 625 1.732 1.568 1 U 7.415e+04 0.00e+00 e 0 671 676 0 626 4.052 2.625 1 U 4.396e+04 0.00e+00 e 0 694 696 0 627 4.052 2.439 1 U 6.071e+04 0.00e+00 e 0 694 697 0 628 4.052 2.177 1 U 1.248e+05 0.00e+00 e 0 694 702 0 629 2.624 2.439 1 U 9.320e+05 0.00e+00 e 0 696 697 0 630 2.624 2.177 1 U 9.695e+04 0.00e+00 e 0 696 702 0 631 2.438 2.177 1 U 5.894e+04 0.00e+00 e 0 697 702 0 632 4.272 2.429 1 U 1.058e+05 0.00e+00 e 0 709 717 0 633 4.272 2.153 1 U 9.992e+04 0.00e+00 e 0 709 711 0 634 4.272 2.067 1 U 2.425e+05 0.00e+00 e 0 709 712 0 635 2.428 2.153 1 U 1.118e+04 0.00e+00 e 0 717 711 0 636 2.428 2.067 1 U 1.671e+05 0.00e+00 e 0 717 712 0 637 2.152 2.067 1 U 1.256e+06 0.00e+00 e 0 711 712 0 638 3.980 3.919 1 U 3.136e+06 0.00e+00 e 0 727 728 0 639 4.376 1.888 1 U 1.037e+05 0.00e+00 e 0 734 736 0 640 4.376 1.733 1 U 9.651e+04 0.00e+00 e 0 734 737 0 641 4.376 1.613 1 U 8.602e+04 0.00e+00 e 0 734 742 0 642 1.887 1.733 1 U 5.289e+05 0.00e+00 e 0 736 737 0 643 1.887 1.613 1 U 1.533e+05 0.00e+00 e 0 736 742 0 644 1.732 1.613 1 U 7.316e+05 0.00e+00 e 0 737 742 0 645 4.321 2.367 1 U 3.473e+04 0.00e+00 e 0 767 775 0 646 4.321 1.912 1 U 3.362e+04 0.00e+00 e 0 767 771 0 647 2.366 1.912 1 U 5.283e+05 0.00e+00 e 0 775 771 0 648 4.668 2.842 1 U 2.390e+05 0.00e+00 e 0 782 784 0 649 4.668 2.718 1 U 1.240e+05 0.00e+00 e 0 782 785 0 650 2.841 2.718 1 U 8.565e+05 0.00e+00 e 0 784 785 0 651 4.118 2.074 1 U 3.418e+04 0.00e+00 e 0 793 795 0 652 4.118 0.859 1 U 1.225e+05 0.00e+00 e 0 793 797 0 653 2.073 0.859 1 U 8.607e+05 0.00e+00 e 0 795 797 0 654 4.513 2.817 1 U 2.421e+05 0.00e+00 e 0 811 813 0 655 4.513 2.756 1 U 1.157e+05 0.00e+00 e 0 811 814 0 656 2.816 2.756 1 U 4.051e+05 0.00e+00 e 0 813 814 0 657 3.154 8.463 1 U 1.702e+04 0.00e+00 e 0 337 323 0 658 3.164 8.009 1 U 5.762e+04 0.00e+00 e 0 680 666 0 659 4.376 3.179 1 U 1.885e+05 0.00e+00 e 0 734 746 0 660 3.178 1.888 1 U 1.260e+05 0.00e+00 e 0 746 736 0 661 3.178 1.733 1 U 2.418e+05 0.00e+00 e 0 746 737 0 662 3.178 1.613 1 U 1.095e+05 0.00e+00 e 0 746 742 0 663 4.045 2.916 1 U 0.000e+00 0.00e+00 - 0 453 469 0 664 2.915 1.850 1 U 0.000e+00 0.00e+00 - 0 469 457 0 665 2.915 1.647 1 U 3.676e+05 0.00e+00 e 0 469 465 0 666 2.915 1.551 1 U 1.605e+04 0.00e+00 e 0 469 459 0 667 2.915 1.437 1 U 1.608e+04 0.00e+00 e 0 469 460 0 668 2.785 6.613 1 U 2.454e+05 0.00e+00 e 0 191 120 0 669 2.985 6.613 1 U 2.541e+05 0.00e+00 e 0 190 120 0 670 4.155 8.048 1 U 1.630e+05 0.00e+00 e 0 89 135 0 671 2.138 7.654 1 U 3.393e+05 0.00e+00 e 0 0 0 0 672 2.486 7.207 1 U 2.983e+04 0.00e+00 e 0 268 275 0 673 2.259 7.208 1 U 2.792e+04 0.00e+00 e 0 270 275 0 674 2.259 6.717 1 U 1.668e+04 0.00e+00 e 0 270 276 0 675 2.486 6.720 1 U 1.649e+04 0.00e+00 e 0 268 276 0 676 7.206 6.717 1 U 5.359e+06 0.00e+00 e 0 275 276 0 677 2.341 6.613 1 U 2.072e+05 0.00e+00 e 0 551 120 0 678 2.224 6.613 1 U 1.001e+05 0.00e+00 e 0 552 120 0 679 2.231 6.759 1 U 4.553e+04 0.00e+00 e 0 0 0 0 681 7.438 6.760 1 U 4.835e+06 0.00e+00 e 0 420 421 0 682 7.555 6.881 1 U 7.875e+06 0.00e+00 e 0 402 403 0 683 4.045 7.527 1 U 0.000e+00 0.00e+00 - 0 453 469 0 684 2.918 7.526 1 U 0.000e+00 0.00e+00 - 0 469 469 0 685 1.849 7.525 1 U 1.148e+04 0.00e+00 e 0 457 469 0 686 1.646 7.529 1 U 0.000e+00 0.00e+00 - 0 465 469 0 687 3.732 3.444 1 U 3.076e+05 0.00e+00 e 0 409 480 0 688 3.732 3.010 1 U 1.978e+05 0.00e+00 e 0 409 481 0 689 3.670 3.272 1 U 1.854e+05 0.00e+00 e 0 488 541 0 690 3.670 3.169 1 U 1.739e+05 0.00e+00 e 0 488 542 0 691 4.042 3.255 1 U 4.804e+05 0.00e+00 e 0 63 116 0 692 4.042 3.158 1 U 8.862e+05 0.00e+00 e 0 63 117 0 693 3.612 0.860 1 U 1.293e+05 0.00e+00 e 0 152 213 0 694 3.612 0.831 1 U 2.167e+04 0.00e+00 e 0 152 214 0 695 4.042 6.987 1 U 5.060e+05 0.00e+00 e 0 63 119 0 696 4.042 6.613 1 U 7.705e+05 0.00e+00 e 0 63 120 0 697 4.035 0.681 1 U 4.562e+05 0.00e+00 e 0 549 612 0 698 4.035 0.305 1 U 2.077e+05 0.00e+00 e 0 549 613 0 699 4.445 1.434 1 U 2.341e+05 0.00e+00 e 0 254 301 0 700 2.093 1.437 1 U 2.279e+04 0.00e+00 e 0 395 460 0 701 2.449 1.437 1 U 1.516e+05 0.00e+00 e 0 398 460 0 703 3.928 1.486 1 U 3.714e+05 0.00e+00 e 0 40 90 0 704 3.150 7.246 1 U 3.777e+05 0.00e+00 e 0 439 441 0 705 1.908 7.246 1 U 7.520e+04 0.00e+00 e 0 429 441 0 706 1.787 7.246 1 U 7.066e+04 0.00e+00 e 0 430 441 0 707 1.608 7.246 1 U 8.031e+04 0.00e+00 e 0 435 441 0 708 1.935 7.921 1 U 8.410e+05 0.00e+00 e 0 232 252 0 709 1.632 8.041 1 U 4.257e+05 0.00e+00 e 0 235 226 0 710 3.116 7.160 1 U 4.588e+05 0.00e+00 e 0 240 242 0 711 3.116 8.041 1 U 5.582e+04 0.00e+00 e 0 240 226 0 712 1.935 7.160 1 U 8.277e+04 0.00e+00 e 0 232 242 0 713 1.760 7.160 1 U 1.100e+05 0.00e+00 e 0 234 242 0 714 1.632 7.160 1 U 1.783e+05 0.00e+00 e 0 235 242 0 715 4.038 1.633 1 U 1.769e+05 0.00e+00 e 0 228 235 0 716 3.116 1.633 1 U 2.037e+05 0.00e+00 e 0 240 235 0 717 3.116 1.761 1 U 3.360e+05 0.00e+00 e 0 240 234 0 718 3.116 1.936 1 U 1.973e+05 0.00e+00 e 0 240 232 0 719 1.935 1.633 1 U 1.952e+05 0.00e+00 e 0 232 235 0 720 1.760 1.633 1 U 9.358e+05 0.00e+00 e 0 234 235 0 721 4.038 3.117 1 U 1.187e+05 0.00e+00 e 0 228 240 0 722 0.913 7.160 1 U 9.886e+04 0.00e+00 e 0 156 242 0 723 3.959 8.238 1 U 4.288e+05 0.00e+00 e 0 32 35 0 724 1.570 7.172 1 U 6.199e+03 0.00e+00 e 0 329 339 0 725 1.712 7.172 1 U 5.025e+03 0.00e+00 e 0 332 339 0 726 1.832 7.172 1 U 2.084e+04 0.00e+00 e 0 331 339 0 727 3.154 7.172 1 U 1.230e+04 0.00e+00 e 0 337 339 0 728 4.379 7.172 1 U 0.000e+00 0.00e+00 - 0 325 339 0 729 4.038 7.166 1 U 1.151e+04 0.00e+00 e 0 228 242 0 730 1.832 8.463 1 U 1.941e+05 0.00e+00 e 0 331 323 0 731 4.379 1.833 1 U 2.063e+05 0.00e+00 e 0 325 331 0 732 3.154 1.833 1 U 4.955e+04 0.00e+00 e 0 337 331 0 733 3.154 1.713 1 U 8.227e+04 0.00e+00 e 0 337 332 0 734 3.154 1.571 1 U 2.976e+05 0.00e+00 e 0 337 329 0 735 1.832 1.571 1 U 1.040e+05 0.00e+00 e 0 331 329 0 736 1.832 1.713 1 U 3.061e+05 0.00e+00 e 0 331 332 0 737 1.710 8.454 1 U 1.364e+05 0.00e+00 e 0 66 61 0 738 1.832 7.348 1 U 9.995e+04 0.00e+00 e 0 65 77 0 739 1.710 7.348 1 U 5.300e+04 0.00e+00 e 0 66 77 0 740 1.627 7.348 1 U 5.484e+04 0.00e+00 e 0 71 77 0 741 3.164 7.348 1 U 3.661e+05 0.00e+00 e 0 75 77 0 742 3.164 8.454 1 U 2.913e+04 0.00e+00 e 0 75 61 0 743 4.042 7.348 1 U 0.000e+00 0.00e+00 - 0 63 77 0 744 3.164 1.833 1 U 1.548e+05 0.00e+00 e 0 75 65 0 745 3.164 1.711 1 U 9.100e+04 0.00e+00 e 0 75 66 0 746 3.164 1.628 1 U 3.661e+05 0.00e+00 e 0 75 71 0 747 4.042 1.711 1 U 3.495e+04 0.00e+00 e 0 63 66 0 748 1.832 1.711 1 U 2.065e+05 0.00e+00 e 0 65 66 0 749 1.710 1.628 1 U 2.847e+05 0.00e+00 e 0 66 71 0 750 4.266 8.234 1 U 2.076e+05 0.00e+00 e 0 605 625 0 751 8.359 8.234 1 U 0.000e+00 0.00e+00 - 0 651 625 0 752 8.233 8.360 1 U 1.428e+05 0.00e+00 e 0 625 651 0 753 4.031 8.009 1 U 1.827e+05 0.00e+00 e 0 653 666 0 754 3.164 1.568 1 U 2.685e+05 0.00e+00 e 0 680 676 0 755 3.164 1.733 1 U 1.159e+05 0.00e+00 e 0 680 671 0 756 3.164 1.874 1 U 3.785e+05 0.00e+00 e 0 680 670 0 757 3.164 7.282 1 U 4.825e+05 0.00e+00 e 0 680 682 0 758 1.873 7.282 1 U 8.973e+04 0.00e+00 e 0 670 682 0 759 1.732 7.282 1 U 7.213e+04 0.00e+00 e 0 671 682 0 760 1.567 7.282 1 U 4.398e+04 0.00e+00 e 0 676 682 0 761 3.966 7.282 1 U 0.000e+00 0.00e+00 - 0 668 682 0 762 4.007 7.246 1 U 6.243e+03 0.00e+00 e 0 427 441 0 763 0.941 7.243 1 U 8.494e+04 0.00e+00 e 0 362 441 0 765 2.276 8.127 1 U 1.480e+04 0.00e+00 e 0 106 112 0 766 4.045 7.302 1 U 7.501e+03 0.00e+00 e 0 627 641 0 767 3.171 7.302 1 U 1.208e+05 0.00e+00 e 0 639 641 0 768 1.956 7.302 1 U 1.589e+04 0.00e+00 e 0 631 641 0 769 1.801 7.302 1 U 1.368e+04 0.00e+00 e 0 633 641 0 770 1.729 7.302 1 U 6.320e+04 0.00e+00 e 0 634 641 0 771 1.956 8.234 1 U 3.349e+05 0.00e+00 e 0 631 625 0 772 3.171 8.234 1 U 1.158e+05 0.00e+00 e 0 639 625 0 773 4.045 1.957 1 U 2.005e+05 0.00e+00 e 0 627 631 0 774 3.171 1.957 1 U 3.647e+04 0.00e+00 e 0 639 631 0 775 3.171 1.802 1 U 1.686e+05 0.00e+00 e 0 639 633 0 776 3.171 1.730 1 U 1.202e+05 0.00e+00 e 0 639 634 0 777 1.956 1.802 1 U 4.405e+05 0.00e+00 e 0 631 633 0 778 1.956 1.730 1 U 1.583e+04 0.00e+00 e 0 631 634 0 779 1.818 7.236 1 U 4.166e+03 0.00e+00 e 0 6 18 0 780 1.746 7.236 1 U 4.192e+03 0.00e+00 e 0 7 18 0 781 1.615 7.236 1 U 5.259e+04 0.00e+00 e 0 12 18 0 782 3.163 7.236 1 U 3.622e+04 0.00e+00 e 0 16 18 0 783 4.267 7.236 1 U 0.000e+00 0.00e+00 - 0 4 18 0 784 1.612 7.193 1 U 1.301e+04 0.00e+00 e 0 742 748 0 785 1.732 7.193 1 U 0.000e+00 0.00e+00 - 0 737 748 0 786 1.887 7.193 1 U 1.147e+04 0.00e+00 e 0 736 748 0 787 3.178 7.193 1 U 3.136e+05 0.00e+00 e 0 746 748 0 788 4.376 7.193 1 U 0.000e+00 0.00e+00 - 0 734 748 0 789 3.178 8.130 1 U 1.613e+05 0.00e+00 e 0 746 732 0 790 1.729 8.042 1 U 4.431e+05 0.00e+00 e 0 586 577 0 791 4.221 1.730 1 U 9.913e+04 0.00e+00 e 0 579 586 0 792 3.254 1.730 1 U 9.571e+04 0.00e+00 e 0 589 586 0 793 3.150 1.730 1 U 1.759e+05 0.00e+00 e 0 590 586 0 794 3.254 1.826 1 U 1.243e+05 0.00e+00 e 0 589 585 0 795 3.150 1.826 1 U 9.765e+04 0.00e+00 e 0 590 585 0 796 3.150 1.919 1 U 1.979e+05 0.00e+00 e 0 590 582 0 797 3.254 1.919 1 U 4.791e+04 0.00e+00 e 0 589 582 0 798 3.254 2.009 1 U 1.460e+04 0.00e+00 e 0 589 581 0 799 3.150 2.009 1 U 4.219e+03 0.00e+00 e 0 590 581 0 800 2.008 1.730 1 U 1.260e+05 0.00e+00 e 0 581 586 0 801 1.918 1.730 1 U 1.206e+05 0.00e+00 e 0 582 586 0 802 1.825 1.730 1 U 1.088e+06 0.00e+00 e 0 585 586 0 803 3.254 7.523 1 U 2.953e+05 0.00e+00 e 0 589 593 0 804 3.150 7.523 1 U 2.114e+05 0.00e+00 e 0 590 593 0 805 2.008 7.523 1 U 8.296e+03 0.00e+00 e 0 581 593 0 806 1.918 7.523 1 U 1.141e+05 0.00e+00 e 0 582 593 0 807 1.825 7.523 1 U 4.401e+04 0.00e+00 e 0 585 593 0 808 1.729 7.523 1 U 1.782e+05 0.00e+00 e 0 586 593 0 809 3.254 8.042 1 U 6.030e+04 0.00e+00 e 0 589 577 0 810 3.150 8.042 1 U 4.963e+04 0.00e+00 e 0 590 577 0 811 4.035 8.199 1 U 8.225e+03 0.00e+00 e 0 549 562 0 812 4.266 8.009 1 U 1.349e+05 0.00e+00 e 0 605 666 0 813 3.959 7.917 1 U 2.294e+05 0.00e+00 e 0 391 451 0 814 3.839 1.565 1 U 7.208e+04 0.00e+00 e 0 137 182 0 815 3.839 1.406 1 U 3.190e+04 0.00e+00 e 0 137 183 0 816 3.839 1.340 1 U 3.494e+04 0.00e+00 e 0 137 186 0 817 3.839 1.224 1 U 1.860e+04 0.00e+00 e 0 137 187 0 818 3.612 1.730 1 U 1.257e+05 0.00e+00 e 0 152 208 0 819 3.612 1.640 1 U 1.169e+05 0.00e+00 e 0 152 209 0 820 3.995 7.439 1 U 2.369e+05 0.00e+00 e 0 0 0 0 821 3.989 7.619 1 U 1.154e+05 0.00e+00 e 0 0 0 0 822 4.038 7.631 1 U 2.099e+05 0.00e+00 e 0 0 0 0 823 4.348 7.900 1 U 2.018e+05 0.00e+00 e 0 0 0 0 824 4.227 7.918 1 U 3.320e+05 0.00e+00 e 0 0 0 0 825 3.608 8.042 1 U 5.032e+04 0.00e+00 e 0 0 0 0 826 4.048 8.126 1 U 1.672e+05 0.00e+00 e 0 0 0 0 827 3.695 8.340 1 U 7.647e+04 0.00e+00 e 0 0 0 0 828 3.749 8.357 1 U 1.554e+05 0.00e+00 e 0 0 0 0 829 4.245 8.454 1 U 1.533e+05 0.00e+00 e 0 47 61 0 830 4.138 8.454 1 U 9.927e+04 0.00e+00 e 0 39 61 0 831 3.928 8.454 1 U 2.731e+05 0.00e+00 e 0 40 61 0 832 0.941 8.342 1 U 4.659e+04 0.00e+00 e 0 362 425 0 833 1.034 8.342 1 U 1.346e+04 0.00e+00 e 0 361 425 0 834 2.067 8.478 1 U 8.725e+04 0.00e+00 e 0 0 0 0 835 1.932 8.454 1 U 2.236e+05 0.00e+00 e 0 54 61 0 836 2.190 8.454 1 U 7.968e+04 0.00e+00 e 0 49 61 0 837 1.894 8.403 1 U 3.224e+05 0.00e+00 e 0 0 0 0 838 2.344 8.357 1 U 1.988e+05 0.00e+00 e 0 0 0 0 839 1.708 8.340 1 U 1.066e+05 0.00e+00 e 0 0 0 0 840 1.873 7.968 1 U 4.919e+05 0.00e+00 e 0 670 692 0 841 1.431 7.583 1 U 9.241e+04 0.00e+00 e 0 0 0 0 842 7.911 8.202 1 U 3.279e+05 0.00e+00 e 0 0 0 0 843 8.034 8.201 1 U 2.848e+05 0.00e+00 e 0 0 0 0 844 4.389 6.987 1 U 7.646e+04 0.00e+00 e 0 0 0 0 845 4.004 6.761 1 U 1.770e+05 0.00e+00 e 0 0 0 0 846 2.542 6.796 1 U 1.983e+04 0.00e+00 e 0 0 0 0 847 0.936 7.292 1 U 1.021e+05 0.00e+00 e 0 0 0 0 848 1.928 0.683 1 U 2.886e+05 0.00e+00 e 0 0 0 0 849 2.193 0.685 1 U 2.907e+05 0.00e+00 e 0 0 0 0 850 2.348 0.682 1 U 1.219e+05 0.00e+00 e 0 0 0 0 851 2.517 0.683 1 U 2.276e+05 0.00e+00 e 0 0 0 0 852 4.228 1.079 1 U 2.050e+05 0.00e+00 e 0 0 0 0 853 3.992 1.041 1 U 2.600e+05 0.00e+00 e 0 0 0 0 854 3.929 1.038 1 U 5.199e+04 0.00e+00 e 0 0 0 0 855 3.154 0.939 1 U 2.135e+05 0.00e+00 e 0 0 0 0 856 3.112 0.912 1 U 1.571e+05 0.00e+00 e 0 0 0 0 858 2.128 8.454 1 U 1.703e+04 0.00e+00 e 0 53 61 0 859 1.836 8.454 1 U 7.258e+04 0.00e+00 e 0 50 61 0 860 4.245 2.191 1 U 5.794e+05 0.00e+00 e 0 47 49 0 861 4.245 2.129 1 U 3.545e+05 0.00e+00 e 0 47 53 0 862 4.245 1.933 1 U 1.781e+05 0.00e+00 e 0 47 54 0 863 4.245 1.837 1 U 0.000e+00 0.00e+00 - 0 47 50 0 864 2.190 2.129 1 U 8.427e+05 0.00e+00 e 0 49 53 0 865 2.190 1.933 1 U 9.015e+05 0.00e+00 e 0 49 54 0 866 2.190 1.837 1 U 8.192e+04 0.00e+00 e 0 49 50 0 867 2.128 1.837 1 U 1.216e+05 0.00e+00 e 0 53 50 0 868 2.128 1.933 1 U 8.980e+05 0.00e+00 e 0 53 54 0 869 1.932 1.837 1 U 2.334e+05 0.00e+00 e 0 54 50 0 875 3.009 8.584 1 U 2.294e+05 0.00e+00 e 0 481 486 0 879 3.612 2.067 1 U 3.879e+05 0.00e+00 e 0 152 154 0 880 0.859 7.812 1 U 5.054e+04 0.00e+00 e 0 213 204 0 881 4.059 2.112 1 U 6.289e+05 0.00e+00 e 0 282 284 0 882 2.455 2.071 1 U 1.657e+05 0.00e+00 e 0 316 312 0 883 2.455 1.878 1 U 3.312e+05 0.00e+00 e 0 316 313 0 884 2.297 2.071 1 U 2.478e+05 0.00e+00 e 0 317 312 0 885 2.297 1.878 1 U 1.774e+05 0.00e+00 e 0 317 313 0 886 4.379 3.155 1 U 5.624e+04 0.00e+00 e 0 325 337 0 887 3.749 2.360 1 U 7.676e+04 0.00e+00 e 0 521 523 0 888 4.221 3.255 1 U 1.217e+05 0.00e+00 e 0 579 589 0 889 4.221 3.151 1 U 4.717e+04 0.00e+00 e 0 579 590 0 890 3.254 3.151 1 U 6.880e+05 0.00e+00 e 0 589 590 0 891 3.966 3.165 1 U 6.293e+04 0.00e+00 e 0 668 680 0 892 2.779 1.340 1 U 1.705e+05 0.00e+00 e 0 191 186 0 894 1.450 0.305 1 U 4.266e+05 0.00e+00 e 0 607 613 0 895 2.511 8.519 1 U 4.463e+04 0.00e+00 e 0 830 2 0 896 2.021 8.519 1 U 4.731e+04 0.00e+00 e 0 826 2 0 897 4.348 2.511 1 U 2.053e+05 0.00e+00 e 0 822 830 0 898 4.348 2.021 1 U 0.000e+00 0.00e+00 - 0 822 826 0 899 2.511 2.021 1 U 1.647e+06 0.00e+00 e 0 830 826 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 9.997 ppm . . . 4.769 . . 30749 1 2 . . H 1 H . . 9.997 ppm . . . 4.769 . . 30749 1 stop_ save_